MMsINC Database Search


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MMsINC code: MMs00738881

Type: Neutral
Formula: C₁₁H₁₄N₂S

SMILES:

S=C(NCc1ccccc1)NCC=C

InChI:

InChI=1/C11H14N2S/c1-2-8-12-11(14)13-9-10-6-4-3-5-7-10/h2-7H,1,8-9H2,(H2,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.6529 kcal/mol

Physical Properties
Molecular Weight: 206.313 g/mol	logS: -3.0851	SlogP: 2.1031	Reactive groups: 1

Topological Properties
Globularity: 0.0788189	Sterimol/B1: 2.65306	Sterimol/B2: 3.25765	Sterimol/B3: 4.1641
Sterimol/B4: 5.20117	Sterimol/L: 14.9734

Surface and Volume Properties
Accessible surface: 451.147	Positive charged surface: 260.055	Negative charged surface: 191.092	Volume: 213.375
Hydrophobic surface: 292.012	Hydrophilic surface: 159.135

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.